(3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

C20H21NO3 — CID 101115156

IUPAC(3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESCc1ccc(C2C[C@H]3C(=O)OC[C@H](c4ccccc4)N3O2)c(C)c1
InChIInChI=1S/C20H21NO3/c1-13-8-9-16(14(2)10-13)19-11-17-20(22)23-12-18(21(17)24-19)15-6-4-3-5-7-15/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19?/m0/s1
InChIKeyXNGQMHNPAIGHLW-PAMZHZACSA-N
MW323.39 g/mol
LogP3.65
Rot. Bonds2

About (3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

(3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (PubChem CID 101115156) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
PubChem CID101115156
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESCc1ccc(C2C[C@H]3C(=O)OC[C@H](c4ccccc4)N3O2)c(C)c1
InChIInChI=1S/C20H21NO3/c1-13-8-9-16(14(2)10-13)19-11-17-20(22)23-12-18(21(17)24-19)15-6-4-3-5-7-15/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19?/m0/s1
InChIKeyXNGQMHNPAIGHLW-PAMZHZACSA-N
XLogP3.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The IUPAC name of (3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (CID 101115156) is (3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.
What is the SMILES notation for (3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The canonical SMILES for (3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is Cc1ccc(C2C[C@H]3C(=O)OC[C@H](c4ccccc4)N3O2)c(C)c1.
What is the InChIKey of (3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The InChIKey is XNGQMHNPAIGHLW-PAMZHZACSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-8-9-16(14(2)10-13)19-11-17-20(22)23-12-18(21(17)24-19)15-6-4-3-5-7-15/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19?/m0/s1.
What are the key properties of (3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
(3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one has a molecular weight of 323.39 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is sourced from PubChem (CID 101115156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).